(8S)-6-methyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197433
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: N12[C@H](C(=O)N(CC1=O)C)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(C)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-23-12-18(25)24-17(21(23)26)11-15-14-9-5-6-10-16(14)22-19(15)20(24)13-7-3-2-4-8-13/h2-10,17,20,22H,11-12H2,1H3/t17-,20?/m0/s1
• InChIKey: JGDDKJPZJOQYDO-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-methyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-methyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164253343
• PubChem CID: 16398968

CALCULATED PROPERTIES

• Acid pKa: 15.169955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0161068
• LogD (pH = 7.4): 2.0161068
• Log P: 2.0161068
• Molar Refractivity: 98.3147 cm^3
• Polarizability: 38.97432 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds